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	hartrees
Energy at 0K	-230.196271
Energy at 298.15K	-230.187015
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4198	3822	140.31
2	A	4055	3692	257.04
3	A	3256	2964	29.63
4	A	3254	2962	36.99
5	A	3181	2896	125.60
6	A	3180	2895	0.07
7	A	3141	2860	70.96
8	A	3128	2848	50.94
9	A	1766	1607	72.61
10	A	1635	1489	1.41
11	A	1623	1478	2.81
12	A	1621	1475	12.30
13	A	1619	1474	10.59
14	A	1609	1465	0.03
15	A	1588	1445	4.83
16	A	1394	1269	14.02
17	A	1326	1207	147.95
18	A	1304	1187	11.10
19	A	1267	1154	0.00
20	A	1216	1107	58.95
21	A	1024	933	55.96
22	A	557	507	84.86
23	A	442	403	5.71
24	A	292	266	79.98
25	A	251	228	16.76
26	A	196	179	0.01
27	A	121	110	1.18
28	A	109	99	114.72
29	A	40	36	5.97
30	A	30	27	7.15

Atom	x (Å)	y (Å)	z (Å)
H1	1.625	-0.017	0.034
O2	2.566	-0.009	0.127
O3	-0.416	-0.004	-0.160
C4	-1.128	1.178	0.037
C5	-1.164	-1.164	0.038
H6	2.917	-0.022	-0.745
H7	-1.512	1.240	1.052
H8	-0.453	2.003	-0.134
H9	-1.961	1.252	-0.657
H10	-0.514	-2.010	-0.132
H11	-1.548	-1.214	1.053
H12	-1.999	-1.214	-0.655

	H1	O2	O3	C4	C5	H6	H7	H8	H9	H10	H11	H12
H1		0.9458	2.0496	3.0010	3.0150	1.5093	3.5291	2.9029	3.8661	2.9282	3.5413	3.8778
O2	0.9458		2.9954	3.8810	3.9053	0.9402	4.3638	3.6375	4.7643	3.6822	4.3861	4.7855
O3	2.0496	2.9954		1.3942	1.3941	3.3843	2.0538	2.0081	2.0529	2.0081	2.0538	2.0529
C4	3.0010	3.8810	1.3942		2.3421	4.2917	1.0866	1.0798	1.0867	3.2506	2.6326	2.6375
C5	3.0150	3.9053	1.3941	2.3421		4.3097	2.6323	3.2505	2.6378	1.0798	1.0866	1.0867
H6	1.5093	0.9402	3.3843	4.2917	4.3097		4.9437	3.9797	5.0432	4.0130	4.9597	5.0596
H7	3.5291	4.3638	2.0538	1.0866	2.6323	4.9437		1.7628	1.7666	3.5999	2.4546	3.0285
H8	2.9029	3.6375	2.0081	1.0798	3.2505	3.9797	1.7628		1.7640	4.0135	3.5999	3.6069
H9	3.8661	4.7643	2.0529	1.0867	2.6378	5.0432	1.7666	1.7640		3.6069	3.0295	2.4663
H10	2.9282	3.6822	2.0081	3.2506	1.0798	4.0130	3.5999	4.0135	3.6069		1.7628	1.7638
H11	3.5413	4.3861	2.0538	2.6326	1.0866	4.9597	2.4546	3.5999	3.0295	1.7628		1.7666
H12	3.8778	4.7855	2.0529	2.6375	1.0867	5.0596	3.0285	3.6069	2.4663	1.7638	1.7666

Number	Element	Mulliken
1	H	0.368
2	O	-0.485
3	O	-0.481
4	C	-0.825
5	C	-0.826
6	H	0.173
7	H	0.335
8	H	0.374
9	H	0.329
10	H	0.372
11	H	0.336
12	H	0.329

All results from a given calculation for H₂OCH₃OCH₃ (water dimethylether dimer)

using model chemistry: HF_cp/aug-cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	-2.928	-0.011	-1.243	3.181
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	145.100
(<r²>)^1/2	12.046

All results from a given calculation for H2OCH3OCH3 (water dimethylether dimer)

using model chemistry: HF_cp/aug-cc-pVTZ

States and conformations

All results from a given calculation for H₂OCH₃OCH₃ (water dimethylether dimer)